4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride

C9H13ClN4O3 — CID 155577579

IUPAC4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
SMILESCl.NCCNc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O3.ClH/c10-3-4-12-7-2-1-6(9(11)14)5-8(7)13(15)16;/h1-2,5,12H,3-4,10H2,(H2,11,14);1H
InChIKeyHVLSUWAQWPYTBZ-UHFFFAOYSA-N
MW260.68 g/mol
LogP0.49
Rot. Bonds5

About 4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride

4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride (PubChem CID 155577579) has the molecular formula C9H13ClN4O3 and a molecular weight of 260.68 g/mol. Its IUPAC name is 4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
PubChem CID155577579
Molecular FormulaC9H13ClN4O3
Molecular Weight260.68 g/mol
Exact Mass260.07
IUPAC Name4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
SMILESCl.NCCNc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O3.ClH/c10-3-4-12-7-2-1-6(9(11)14)5-8(7)13(15)16;/h1-2,5,12H,3-4,10H2,(H2,11,14);1H
InChIKeyHVLSUWAQWPYTBZ-UHFFFAOYSA-N
XLogP0.49
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
3-nitro-4-(3-sulfamoylpropylamino)benzamide
CID 61064383
4-(3-methylsulfonylpropylamino)-3-nitrobenzamide
CID 61036619
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzamide
CID 9311170
4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide
CID 3609422
4-[(4-amino-2,3-dimethylbut-2-enyl)amino]-3-nitrobenzamide
CID 138523828
4-(3-ethoxypropylamino)-3-nitrobenzamide
CID 43386231
4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide
CID 55163339

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride?
The IUPAC name of 4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride (CID 155577579) is 4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for 4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride?
The canonical SMILES for 4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride is Cl.NCCNc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride?
The InChIKey is HVLSUWAQWPYTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3.ClH/c10-3-4-12-7-2-1-6(9(11)14)5-8(7)13(15)16;/h1-2,5,12H,3-4,10H2,(H2,11,14);1H.
What are the key properties of 4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride?
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride has a molecular weight of 260.68 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 155577579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).